4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one

C28H31N5O5 — CID 3858869

About 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one

4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one (PubChem CID 3858869) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one
• PubChem CID: 3858869
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one
• SMILES: COc1cc(Cn2ccnc2C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc(OC)c1OC
• InChI: InChI=1S/C28H31N5O5/c1-36-23-14-18(15-24(37-2)26(23)38-3)17-33-13-10-29-27(33)19-8-11-32(12-9-19)25(34)16-22-20-6-4-5-7-21(20)28(35)31-30-22/h4-7,10,13-15,19H,8-9,11-12,16-17H2,1-3H3,(H,31,35)
• InChIKey: QHRXAIIVVWFFBE-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 111.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one (CID 3858869) is 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one is COc1cc(Cn2ccnc2C2CCN(C(=O)Cc3n[nH]c(=O)c4ccccc34)CC2)cc(OC)c1OC.

What is the InChIKey of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one?

The InChIKey is QHRXAIIVVWFFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-36-23-14-18(15-24(37-2)26(23)38-3)17-33-13-10-29-27(33)19-8-11-32(12-9-19)25(34)16-22-20-6-4-5-7-21(20)28(35)31-30-22/h4-7,10,13-15,19H,8-9,11-12,16-17H2,1-3H3,(H,31,35).

What are the key properties of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one?

4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one has a molecular weight of 517.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 3858869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).